1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea

C16H18ClN3OS2 — CID 2378071

IUPAC1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H18ClN3OS2/c17-13-11-8-4-5-9-12(11)23-14(13)15(21)19-20-16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,21)(H2,18,20,22)
InChIKeyYPWYSWNEUPTTHB-UHFFFAOYSA-N
MW367.93 g/mol
LogP4.00
Rot. Bonds2

About 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea

1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea (PubChem CID 2378071) has the molecular formula C16H18ClN3OS2 and a molecular weight of 367.93 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
PubChem CID2378071
Molecular FormulaC16H18ClN3OS2
Molecular Weight367.93 g/mol
Exact Mass367.06
IUPAC Name1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H18ClN3OS2/c17-13-11-8-4-5-9-12(11)23-14(13)15(21)19-20-16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,21)(H2,18,20,22)
InChIKeyYPWYSWNEUPTTHB-UHFFFAOYSA-N
XLogP4.00
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.93
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea (CID 2378071) is 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea is O=C(NNC(=S)NC1CCCCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
The InChIKey is YPWYSWNEUPTTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS2/c17-13-11-8-4-5-9-12(11)23-14(13)15(21)19-20-16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea?
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea has a molecular weight of 367.93 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea is sourced from PubChem (CID 2378071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).